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All results from a given calculation for Zn(CH3)2 (dimethyl zinc)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-1857.084624
Energy at 298.15K-1857.090134
Nuclear repulsion energy164.339493
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 3048 2916 0.00      
2 A1' 1353 1294 0.00      
3 A1' 511 489 0.00      
4 A1" 32 30 0.00      
5 A2" 3046 2915 35.74      
6 A2" 1348 1290 11.66      
7 A2" 616 589 35.38      
8 E' 3129 2994 48.59      
8 E' 3129 2994 48.59      
9 E' 1506 1441 1.21      
9 E' 1506 1441 1.21      
10 E' 785 751 105.37      
10 E' 785 751 105.37      
11 E' 122 117 3.48      
11 E' 122 117 3.48      
12 E" 3129 2994 0.00      
12 E" 3129 2994 0.00      
13 E" 1506 1441 0.00      
13 E" 1506 1441 0.00      
14 E" 674 645 0.00      
14 E" 674 645 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15827.5 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 15143.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G
ABC
2.66587 0.13228 0.13228

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.000
C2 0.000 0.000 1.945
C3 0.000 0.000 -1.945
H4 0.000 1.023 2.353
H5 0.000 1.023 -2.353
H6 -0.886 -0.511 2.353
H7 0.886 -0.511 2.353
H8 0.886 -0.511 -2.353
H9 -0.886 -0.511 -2.353

Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn11.94511.94512.56572.56572.56572.56572.56572.5657
C21.94513.89011.10104.41821.10101.10104.41824.4182
C31.94513.89014.41821.10104.41824.41821.10101.1010
H42.56571.10104.41824.70631.77121.77125.02855.0285
H52.56574.41821.10104.70635.02855.02851.77121.7712
H62.56571.10104.41821.77125.02851.77125.02854.7063
H72.56571.10104.41821.77125.02851.77124.70635.0285
H82.56574.41821.10105.02851.77125.02854.70631.7712
H92.56574.41821.10105.02851.77124.70635.02851.7712

picture of dimethyl zinc state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 H4 111.755 Zn1 C2 H6 111.755
Zn1 C2 H7 111.755 Zn1 C3 H5 111.755
Zn1 C3 H8 111.755 Zn1 C3 H9 111.755
C2 Zn1 C3 180.000 H4 C2 H6 107.094
H4 C2 H7 107.094 H5 C3 H8 107.094
H5 C3 H9 107.094 H6 C2 H7 107.094
H8 C3 H9 107.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability